Multiscale Modeling of Complex Molecular Structure and Dynamics with MBN Explorer
Multiscale Modeling of Complex Molecular Structure and Dynamics with MBN Explorer

Author: Ilia A. Solov’yov

Publisher: Springer

Published: 2017-05-16

Total Pages: 460

ISBN-13: 3319560875

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This book introduces readers to MesoBioNano (MBN) Explorer – a multi-purpose software package designed to model molecular systems at various levels of size and complexity. In addition, it presents a specially designed multi-task toolkit and interface – the MBN Studio – which enables the set-up of input files, controls the simulations, and supports the subsequent visualization and analysis of the results obtained. The book subsequently provides a systematic description of the capabilities of this universal and powerful software package within the framework of computational molecular science, and guides readers through its applications in numerous areas of research in bio- and chemical physics and material science – ranging from the nano- to the mesoscale. MBN Explorer is particularly suited to computing the system’s energy, to optimizing molecular structure, and to exploring the various facets of molecular and random walk dynamics. The package allows the use of a broad variety of interatomic potentials and can, e.g., be configured to select any subset of a molecular system as rigid fragments, whenever a significant reduction in the number of dynamical degrees of freedom is required for computational practicalities. MBN Studio enables users to easily construct initial geometries for the molecular, liquid, crystalline, gaseous and hybrid systems that serve as input for the subsequent simulations of their physical and chemical properties using MBN Explorer. Despite its universality, the computational efficiency of MBN Explorer is comparable to that of other, more specialized software packages, making it a viable multi-purpose alternative for the computational modeling of complex molecular systems. A number of detailed case studies presented in the second part of this book demonstrate MBN Explorer’s usefulness and efficiency in the fields of atomic clusters and nanoparticles, biomolecular systems, nanostructured materials, composite materials and hybrid systems, crystals, liquids and gases, as well as in providing modeling support for novel and emerging technologies. Last but not least, with the release of the 3rd edition of MBN Explorer in spring 2017, a free trial version will be available from the MBN Research Center website (mbnresearch.com).

Quantum Modeling of Complex Molecular Systems
Quantum Modeling of Complex Molecular Systems

Author: Jean-Louis Rivail

Publisher: Springer

Published: 2015-10-13

Total Pages: 524

ISBN-13: 3319216260

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This multi-author contributed volume includes methodological advances and original applications to actual chemical or biochemical phenomena which were not possible before the increased sophistication of modern computers. The chapters contain detailed reviews of the developments of various computational techniques, used to study complex molecular systems such as molecular liquids and solutions (particularly aqueous solutions), liquid-gas, solid-gas interphase and biomacromolecular systems. Quantum modeling of complex molecular systems is a useful resource for graduate students and fledgling researchers and is also an excellent companion for research professionals engaged in computational chemistry, material science, nanotechnology, physics, drug design, and molecular biochemistry.

Electron Density
Electron Density

Author: Pratim Kumar Chattaraj

Publisher: John Wiley & Sons

Published: 2024-09-30

Total Pages: 613

ISBN-13: 1394217625

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Discover theoretical, methodological, and applied perspectives on electron density studies and density functional theory Electron density or the single particle density is a 3D function even for a many-electron system. Electron density contains all information regarding the ground state and also about some excited states of an atom or a molecule. All the properties can be written as functionals of electron density, and the energy attains its minimum value for the true density. It has been used as the basis for a quantum chemical computational method called Density Functional Theory, or DFT, which can be used to determine various properties of molecules. DFT brings out a drastic reduction in computational cost due to its reduced dimensionality. Thus, DFT is considered to be the workhorse for modern computational chemistry, physics as well as materials science. Electron Density: Concepts, Computation and DFT Applications offers an introduction to the foundations and applications of electron density studies and analysis. Beginning with an overview of major methodological and conceptual issues in electron density, it analyzes DFT and its major successful applications. The result is a state-of-the-art reference for a vital tool in a range of experimental sciences. Readers will also find: A balance of fundamentals and applications to facilitate use by both theoretical and computational scientists Detailed discussion of topics including the Levy-Perdew-Sahni equation, the Kohn Sham Inversion problem, and more Analysis of DFT applications including the determination of structural, magnetic, and electronic properties Electron Density: Concepts, Computation and DFT Applications is ideal for academic researchers in quantum, theoretical, and computational chemistry and physics.

Mechanisms of Primary Energy Transduction in Biology
Mechanisms of Primary Energy Transduction in Biology

Author: Mårten Wikström

Publisher: Royal Society of Chemistry

Published: 2017-11-21

Total Pages: 396

ISBN-13: 1788013638

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This book describes the events of primary energy transduction in life processes. Life as we know it depends on pumping protons across membranes. New tools to study the protein complexes involved has led to recent intensified progress in the field. Primary Energy Transduction in Biology focusses on recent structural results and new biophysical insights. These have been made possible by recent advances in high-resolution protein structures, in physical techniques to study reactions in real time, and in computational methods to study and refine both structures and their dynamics. Written and edited by leading experts, chapters discuss the latest key questions in cell respiration, photosynthesis, bioenergetics, proton transfer, electron transfer and membrane transport. Biochemists, biophysicists and chemical biologists will find this book an essential resource for a complete understanding of the molecular machines of bioenergetics.

A Mathematical Introduction to Electronic Structure Theory
A Mathematical Introduction to Electronic Structure Theory

Author: Lin Lin

Publisher: SIAM

Published: 2019-06-05

Total Pages: 138

ISBN-13: 1611975808

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Based on first principle quantum mechanics, electronic structure theory is widely used in physics, chemistry, materials science, and related fields and has recently received increasing research attention in applied and computational mathematics. This book provides a self-contained, mathematically oriented introduction to the subject and its associated algorithms and analysis. It will help applied mathematics students and researchers with minimal background in physics understand the basics of electronic structure theory and prepare them to conduct research in this area. The book begins with an elementary introduction of quantum mechanics, including the uncertainty principle and the Hartree?Fock theory, which is considered the starting point of modern electronic structure theory. The authors then provide an in-depth discussion of two carefully selected topics that are directly related to several aspects of modern electronic structure calculations: density matrix based algorithms and linear response theory. Chapter 2 introduces the Kohn?Sham density functional theory with a focus on the density matrix based numerical algorithms, and Chapter 3 introduces linear response theory, which provides a unified viewpoint of several important phenomena in physics and numerics. An understanding of these topics will prepare readers for more advanced topics in this field. The book concludes with the random phase approximation to the correlation energy. The book is written for advanced undergraduate and beginning graduate students, specifically those with mathematical backgrounds but without a priori knowledge of quantum mechanics, and can be used for self-study by researchers, instructors, and other scientists. The book can also serve as a starting point to learn about many-body perturbation theory, a topic at the frontier of the study of interacting electrons.

Grain Boundary Segregation in Metals
Grain Boundary Segregation in Metals

Author: Pavel Lejcek

Publisher: Springer Science & Business Media

Published: 2010-07-20

Total Pages: 249

ISBN-13: 3642125050

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Grain boundaries are important structural components of polycrystalline materials used in the vast majority of technical applications. Because grain boundaries form a continuous network throughout such materials, their properties may limit their practical use. One of the serious phenomena which evoke these limitations is the grain boundary segregation of impurities. It results in the loss of grain boundary cohesion and consequently, in brittle fracture of the materials. The current book deals with fundamentals of grain boundary segregation in metallic materials and its relationship to the grain boundary structure, classification and other materials properties.

Concepts and Methods in Modern Theoretical Chemistry, Two Volume Set
Concepts and Methods in Modern Theoretical Chemistry, Two Volume Set

Author: Swapan Kumar Ghosh

Publisher: CRC Press

Published: 2020-06-16

Total Pages: 856

ISBN-13: 1482260689

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Concepts and Methods in Modern Theoretical Chemistry, Two-Volume Set focuses on the structure and dynamics of systems and phenomena. A new addition to the series Atoms, Molecules, and Clusters, the two books offer chapters written by experts in their fields. They enable readers to learn how concepts from ab initio quantum chemistry, density functio

Principles of Multiscale Modeling
Principles of Multiscale Modeling

Author: Weinan E

Publisher: Cambridge University Press

Published: 2011-07-07

Total Pages: 485

ISBN-13: 1107096545

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A systematic discussion of the fundamental principles, written by a leading contributor to the field.

Energetic Materials
Energetic Materials

Author: John R. Sabin

Publisher: Academic Press

Published: 2014-02-10

Total Pages: 357

ISBN-13: 0128004509

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Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. It features detailed reviews written by leading international researchers. This volume focuses on the theory of heavy ion physics in medicine. - This volume presents a series of articles concerning current important topics in quantum chemistry. The invited articles are written by the best people in the field

Concepts and Methods in Modern Theoretical Chemistry
Concepts and Methods in Modern Theoretical Chemistry

Author: Swapan Kumar Ghosh

Publisher: CRC Press

Published: 2016-04-19

Total Pages: 489

ISBN-13: 1466505311

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Concepts and Methods in Modern Theoretical Chemistry: Electronic Structure and Reactivity, the first book in a two-volume set, focuses on the structure and reactivity of systems and phenomena. A new addition to the series Atoms, Molecules, and Clusters, this book offers chapters written by experts in their fields. It enables readers to learn how co